De Novo Prediction of Binders and Nonbinders for T4 Lysozyme by gREST Simulations-Reference-Cited by-同舟云学术

De Novo Prediction of Binders and Nonbinders for T4 Lysozyme by gREST Simulations

Published:2019-08-07 Issue:9 Volume:59 Page:3879-3888
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Niitsu Ai¹,Re Suyong²,Oshima Hiraku²,Kamiya Motoshi³,Sugita Yuji¹²³^ORCID

Affiliation:

1. Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Hirosawa 2-1, Wako, Saitama 351-0198, Japan

2. Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, 6-7-1 Minatojima-minamimachi, Chuo-ku, Kobe 650-0047, Japan

3. Computational Biophysics Research Team, RIKEN Center for Computational Science, 6-7-1 Minatojima-minamimachi, Chuo-ku, Kobe 650-0047, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Science and Technology Agency

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00416

Reference60 articles.

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4. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

5. Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

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